>compound Esculin_Esculin
#instrument UPLC Q-Tof Premier, Waters
>formula C15H16O9
#smiles OCC(O1)C(O)C(O)C(O)C1Oc(c2)c(O)cc(O3)c(C=CC(=O)3)2
#RECORD LC-ESI-QTOF_train_data/PR100940.txt;LC-ESI-QTOF_train_data/PR100475.txt
>charge -1
>ionization [M-H]-
>parentmass 339.07163

>collision 5-60
89.0409 451.4
105.0354 733.3
133.0304 1313.0
177.0192 8485.0
177.3528 345.5
339.0716 1747.0

>collision 5-60
77.0405 97.1
85.03 58.8
89.0403 31.23
105.0351 86.65
123.0458 546.8
133.0304 427.6
135.0456 57.89
151.0405 114.7
179.0348 2684.0
180.0395 32.36
341.0872 215.8

